[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate

C10H15F3O2 — CID 14535361

IUPAC[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
SMILESC=C[C@@H](CCCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h4,8H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyWAFGKSJTIVSIER-QMMMGPOBSA-N
MW224.22 g/mol
LogP3.23
Rot. Bonds6

About [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate

[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate (PubChem CID 14535361) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
PubChem CID14535361
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate
SMILESC=C[C@@H](CCCCC)OC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h4,8H,2-3,5-7H2,1H3/t8-/m0/s1
InChIKeyWAFGKSJTIVSIER-QMMMGPOBSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

undec-1-en-3-yl acetate
CID 3023472
oct-1-en-3-yl 2,2-dichloroacetate
CID 102074995
tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
oct-1-en-3-yl 2,3,4,5,6-pentafluorobenzoate
CID 91732064
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
[(3S)-dec-1-en-3-yl] (E)-but-2-enoate
CID 102131793
4-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734875
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate
CID 91702070
hex-1-en-3-yl 2,2,2-tribromoacetate
CID 21040701
3-oct-1-en-3-yloxyoct-1-ene
CID 21413587
[(E)-1,1,1-trifluorodec-2-en-4-yl] 2-chloroacetate
CID 12015071

Frequently Asked Questions

What is the IUPAC name of [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate (CID 14535361) is [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate is C=C[C@@H](CCCCC)OC(=O)C(F)(F)F.
What is the InChIKey of [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is WAFGKSJTIVSIER-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-3-5-6-7-8(4-2)15-9(14)10(11,12)13/h4,8H,2-3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate?
[(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 224.22 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oct-1-en-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 14535361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).